============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 2 0.900 22.183 13.270 36.353 -99.200 -91.000 HIS 3 0.900 26.289 5.767 42.580 -99.200 -91.000 HIS 4 0.900 31.023 9.977 37.092 -99.200 -91.000 HIS 5 0.900 31.356 4.320 42.114 -99.200 -91.000 HIS 6 0.900 36.219 12.375 38.034 -99.200 -91.000 HIS 7 0.900 37.068 5.517 37.976 -99.200 -91.000 PHE 20 1.000 21.942 26.621 16.280 -99.200 -91.000 PHE 30 1.000 30.846 20.233 23.072 -99.200 -91.000 PHE 34 1.000 28.381 13.234 33.349 -99.200 -91.000 TYR 42 0.840 25.703 22.802 30.258 -99.200 -91.000 TYR 44 0.840 30.224 25.251 19.823 -99.200 -91.000 TRP 55 1.040 23.453 28.684 26.622 -99.200 -91.000 TRP6 55 1.020 23.449 27.128 28.407 -99.200 -91.000 TYR 64 0.840 26.962 9.735 30.353 -99.200 -91.000 PHE 70 1.000 22.251 27.990 21.273 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k52B1 MET -7 HA 0.06 -0.09 0.18 -0.75 4.52 3.92 1k52B1 MET -7 HB2 -0.01 -0.08 0.05 -0.04 2.15 2.07 1k52B1 MET -7 HB3 -0.04 0.01 0.04 -0.04 2.03 1.99 1k52B1 MET -7 HG2 -0.17 0.01 -0.08 -0.04 2.63 2.35 1k52B1 MET -7 HG3 -0.63 0.02 -0.34 -0.04 2.56 1.57 1k52B1 MET -7 HE3 -0.09 0.01 -0.02 -0.04 2.10 1.95 1k52B1 HIS -6 H 0.28 0.05 0.08 -0.55 8.41 8.28 1k52B1 HIS -6 HA 0.02 0.01 0.32 -0.75 4.63 4.24 1k52B1 HIS -6 HB2 0.01 0.18 -0.10 -0.04 3.26 3.31 1k52B1 HIS -6 HB3 -0.07 -0.00 0.16 -0.04 3.20 3.24 1k52B1 HIS -6 HD2 0.05 -0.07 0.03 -0.04 6.97 6.93 1k52B1 HIS -6 HE1 0.08 -0.04 -0.18 -0.04 7.75 7.57 1k52B1 HIS -5 H 0.20 -0.03 -0.21 -0.55 8.41 7.83 1k52B1 HIS -5 HA 0.01 0.06 0.32 -0.75 4.63 4.26 1k52B1 HIS -5 HB2 0.02 0.03 0.04 -0.04 3.26 3.31 1k52B1 HIS -5 HB3 0.04 -0.05 0.07 -0.04 3.20 3.22 1k52B1 HIS -5 HD2 0.07 -0.03 -0.13 -0.04 6.97 6.84 1k52B1 HIS -5 HE1 -0.08 0.01 -0.04 -0.04 7.75 7.59 1k52B1 HIS -4 H -0.35 0.18 0.17 -0.55 8.41 7.87 1k52B1 HIS -4 HA -0.17 0.07 0.79 -0.75 4.63 4.56 1k52B1 HIS -4 HB2 -0.22 0.16 -0.23 -0.04 3.26 2.93 1k52B1 HIS -4 HB3 -0.15 0.03 0.06 -0.04 3.20 3.09 1k52B1 HIS -4 HD2 0.01 -0.01 -0.13 -0.04 6.97 6.80 1k52B1 HIS -4 HE1 0.12 -0.05 -0.02 -0.04 7.75 7.76 1k52B1 HIS -3 H -0.20 0.21 0.09 -0.55 8.41 7.96 1k52B1 HIS -3 HA -0.28 0.11 0.75 -0.75 4.63 4.46 1k52B1 HIS -3 HB2 -0.07 -0.02 0.18 -0.04 3.26 3.31 1k52B1 HIS -3 HB3 -0.13 0.05 0.02 -0.04 3.20 3.09 1k52B1 HIS -3 HD2 -0.01 0.01 -0.04 -0.04 6.97 6.88 1k52B1 HIS -3 HE1 0.05 0.01 -0.02 -0.04 7.75 7.74 1k52B1 HIS -2 H -0.22 0.19 0.13 -0.55 8.41 7.97 1k52B1 HIS -2 HA -0.34 0.07 0.59 -0.75 4.63 4.20 1k52B1 HIS -2 HB2 -0.01 0.06 0.03 -0.04 3.26 3.30 1k52B1 HIS -2 HB3 -0.11 0.03 0.09 -0.04 3.20 3.17 1k52B1 HIS -2 HD2 -0.01 0.01 -0.18 -0.04 6.97 6.75 1k52B1 HIS -2 HE1 0.12 -0.08 -0.01 -0.04 7.75 7.73 1k52B1 HIS -1 H -0.46 0.23 0.20 -0.55 8.41 7.83 1k52B1 HIS -1 HA -0.20 0.18 0.78 -0.75 4.63 4.63 1k52B1 HIS -1 HB2 -0.11 -0.03 0.11 -0.04 3.26 3.19 1k52B1 HIS -1 HB3 -0.09 -0.05 0.04 -0.04 3.20 3.06 1k52B1 HIS -1 HD2 -0.05 -0.02 0.02 -0.04 6.97 6.88 1k52B1 HIS -1 HE1 -0.05 -0.00 -0.10 -0.04 7.75 7.56 1k52B1 ALA 0 H -0.08 0.23 0.12 -0.55 8.40 8.13 1k52B1 ALA 0 HA -0.00 0.05 0.42 -0.75 4.34 4.05 1k52B1 ALA 0 HB3 0.05 0.03 0.11 -0.04 1.41 1.55 1k52B1 MET 1 H 0.01 0.01 -0.33 -0.55 8.47 7.61 1k52B1 MET 1 HA 0.02 0.21 0.66 -0.75 4.52 4.66 1k52B1 MET 1 HB2 0.00 -0.03 -0.00 -0.04 2.15 2.08 1k52B1 MET 1 HB3 0.01 0.04 0.11 -0.04 2.03 2.15 1k52B1 MET 1 HG2 0.02 -0.11 -0.05 -0.04 2.63 2.45 1k52B1 MET 1 HG3 0.01 0.03 -0.00 -0.04 2.56 2.55 1k52B1 MET 1 HE3 0.01 0.01 0.00 -0.04 2.10 2.08 1k52B1 GLU 2 H 0.01 0.44 -0.32 -0.55 8.60 8.19 1k52B1 GLU 2 HA 0.04 0.05 0.41 -0.75 4.29 4.02 1k52B1 GLU 2 HB2 0.14 0.03 0.07 -0.04 2.09 2.29 1k52B1 GLU 2 HB3 0.10 -0.04 0.19 -0.04 1.99 2.20 1k52B1 GLU 2 HG2 0.09 0.10 0.15 -0.04 2.34 2.64 1k52B1 GLU 2 HG3 0.18 -0.05 -0.11 -0.04 2.34 2.32 1k52B1 GLU 3 H 0.06 0.18 0.15 -0.55 8.60 8.44 1k52B1 GLU 3 HA 0.07 0.17 0.84 -0.75 4.29 4.62 1k52B1 GLU 3 HB2 0.03 -0.03 0.17 -0.04 2.09 2.22 1k52B1 GLU 3 HB3 0.04 0.01 0.02 -0.04 1.99 2.01 1k52B1 GLU 3 HG2 0.03 0.16 -0.36 -0.04 2.34 2.13 1k52B1 GLU 3 HG3 0.02 -0.02 -0.03 -0.04 2.34 2.26 1k52B1 VAL 4 H 0.11 0.74 0.28 -0.55 8.24 8.82 1k52B1 VAL 4 HA 0.14 0.21 0.95 -0.75 4.13 4.67 1k52B1 VAL 4 HB 0.47 0.02 0.09 -0.04 2.12 2.66 1k52B1 VAL 4 HG13 0.29 -0.02 -0.18 -0.04 0.97 1.02 1k52B1 VAL 4 HG23 0.19 0.03 -0.31 -0.04 0.95 0.83 1k52B1 THR 5 H 0.20 0.22 0.16 -0.55 8.28 8.32 1k52B1 THR 5 HA 0.07 0.28 0.97 -0.75 4.39 4.96 1k52B1 THR 5 HB 0.07 -0.02 0.09 -0.04 4.32 4.41 1k52B1 THR 5 HG23 0.02 -0.01 -0.25 -0.04 1.22 0.94 1k52B1 ILE 6 H 0.06 0.71 0.28 -0.55 8.25 8.74 1k52B1 ILE 6 HA 0.05 0.27 0.96 -0.75 4.18 4.70 1k52B1 ILE 6 HB -0.03 -0.05 0.10 -0.04 1.89 1.88 1k52B1 ILE 6 HG12 -0.12 -0.04 -0.22 -0.04 1.49 1.06 1k52B1 ILE 6 HG13 -0.36 -0.06 -0.25 -0.04 1.21 0.50 1k52B1 ILE 6 HG23 -0.20 0.01 -0.25 -0.04 0.93 0.45 1k52B1 ILE 6 HD13 -0.45 0.07 -0.06 -0.04 0.88 0.40 1k52B1 LYS 7 H 0.06 0.72 0.32 -0.55 8.42 8.97 1k52B1 LYS 7 HA 0.04 0.09 0.74 -0.75 4.32 4.45 1k52B1 LYS 7 HB2 0.05 0.03 0.25 -0.04 1.87 2.15 1k52B1 LYS 7 HB3 0.03 -0.03 -0.04 -0.04 1.79 1.71 1k52B1 LYS 7 HG2 0.02 -0.01 -0.09 -0.04 1.46 1.34 1k52B1 LYS 7 HG3 0.05 0.03 -0.10 -0.04 1.46 1.40 1k52B1 LYS 7 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.61 1k52B1 LYS 7 HD3 0.02 -0.00 -0.05 -0.04 1.68 1.61 1k52B1 LYS 7 HE2 0.06 0.09 -0.01 -0.04 2.99 3.09 1k52B1 LYS 7 HE3 0.04 -0.05 -0.02 -0.04 2.99 2.92 1k52B1 ALA 8 H 0.10 0.73 0.33 -0.55 8.40 9.00 1k52B1 ALA 8 HA -0.02 0.18 0.97 -0.75 4.34 4.72 1k52B1 ALA 8 HB3 0.10 0.01 0.14 -0.04 1.41 1.62 1k52B1 ASN 9 H 0.00 0.51 0.22 -0.55 8.53 8.71 1k52B1 ASN 9 HA 0.03 0.06 0.75 -0.75 4.76 4.85 1k52B1 ASN 9 HB2 0.01 -0.04 0.18 -0.04 2.88 2.99 1k52B1 ASN 9 HB3 0.02 0.03 -0.02 -0.04 2.79 2.78 1k52B1 ASN 9 HD21 0.02 -0.02 -0.09 -0.04 7.03 6.90 1k52B1 ASN 9 HD22 0.02 -0.02 -0.10 -0.04 7.74 7.61 1k52B1 LEU 10 H 0.05 0.72 0.40 -0.55 8.37 8.99 1k52B1 LEU 10 HA -0.02 0.21 0.76 -0.75 4.35 4.55 1k52B1 LEU 10 HB2 0.05 -0.04 0.19 -0.04 1.64 1.80 1k52B1 LEU 10 HB3 -0.20 -0.01 0.01 -0.04 1.64 1.39 1k52B1 LEU 10 HG 0.13 0.12 0.10 -0.04 1.64 1.96 1k52B1 LEU 10 HD13 0.35 -0.02 -0.06 -0.04 0.93 1.16 1k52B1 LEU 10 HD23 0.17 -0.02 -0.11 -0.04 0.89 0.89 1k52B1 ILE 11 H -0.12 0.74 0.42 -0.55 8.25 8.74 1k52B1 ILE 11 HA -0.06 0.19 0.99 -0.75 4.18 4.55 1k52B1 ILE 11 HB -0.02 -0.06 0.09 -0.04 1.89 1.85 1k52B1 ILE 11 HG12 0.01 0.00 -0.18 -0.04 1.49 1.29 1k52B1 ILE 11 HG13 -0.02 -0.05 -0.70 -0.04 1.21 0.40 1k52B1 ILE 11 HG23 0.03 0.02 -0.13 -0.04 0.93 0.82 1k52B1 ILE 11 HD13 0.00 -0.02 -0.16 -0.04 0.88 0.65 1k52B1 PHE 12 H 0.14 0.68 0.21 -0.55 8.34 8.82 1k52B1 PHE 12 HA 0.19 0.17 0.92 -0.75 4.62 5.15 1k52B1 PHE 12 HB2 0.03 -0.03 0.05 -0.04 3.15 3.16 1k52B1 PHE 12 HB3 0.02 -0.07 0.10 -0.04 3.06 3.07 1k52B1 PHE 12 HD2 -0.09 0.06 -0.17 -0.04 7.28 7.04 1k52B1 PHE 12 HE2 -0.41 0.02 -0.16 -0.04 7.38 6.78 1k52B1 PHE 12 HZ -0.14 0.00 -0.11 -0.04 7.32 7.03 1k52B1 ALA 13 H 0.26 0.20 0.17 -0.55 8.40 8.48 1k52B1 ALA 13 HA 0.11 0.14 0.39 -0.75 4.34 4.22 1k52B1 ALA 13 HB3 0.11 0.03 -0.03 -0.04 1.41 1.49 1k52B1 ASN 14 H 0.13 0.04 -0.22 -0.55 8.53 7.94 1k52B1 ASN 14 HA 0.06 0.19 0.60 -0.75 4.76 4.85 1k52B1 ASN 14 HB2 0.03 0.03 0.17 -0.04 2.88 3.07 1k52B1 ASN 14 HB3 0.04 0.01 0.08 -0.04 2.79 2.87 1k52B1 ASN 14 HD21 -0.03 -0.00 -0.02 -0.04 7.03 6.94 1k52B1 ASN 14 HD22 -0.01 0.03 0.01 -0.04 7.74 7.74 1k52B1 GLY 15 H 0.12 0.51 -0.59 -0.55 8.43 7.92 1k52B1 GLY 15 HA2 0.08 0.05 0.28 -0.51 4.01 3.91 1k52B1 GLY 15 HA3 0.06 0.09 0.53 -0.51 4.01 4.18 1k52B1 SER 16 H 0.13 -0.06 -0.38 -0.55 8.46 7.61 1k52B1 SER 16 HA 0.09 0.11 0.52 -0.75 4.49 4.46 1k52B1 SER 16 HB2 0.08 0.05 0.06 -0.04 3.95 4.10 1k52B1 SER 16 HB3 0.05 0.03 0.02 -0.04 3.93 3.99 1k52B1 THR 17 H 0.12 0.19 0.23 -0.55 8.28 8.27 1k52B1 THR 17 HA 0.18 0.30 1.01 -0.75 4.39 5.12 1k52B1 THR 17 HB 0.06 -0.02 0.05 -0.04 4.32 4.38 1k52B1 THR 17 HG23 0.06 0.03 -0.18 -0.04 1.22 1.09 1k52B1 GLN 18 H 0.11 0.60 0.26 -0.55 8.47 8.89 1k52B1 GLN 18 HA 0.08 0.04 0.58 -0.75 4.36 4.31 1k52B1 GLN 18 HB2 0.17 0.11 -0.12 -0.04 2.15 2.27 1k52B1 GLN 18 HB3 0.28 -0.04 -0.03 -0.04 2.02 2.20 1k52B1 GLN 18 HG2 0.11 -0.02 -0.09 -0.04 2.40 2.36 1k52B1 GLN 18 HG3 0.08 0.01 -0.40 -0.04 2.39 2.04 1k52B1 GLN 18 HE21 0.00 -0.05 0.07 -0.04 6.97 6.96 1k52B1 GLN 18 HE22 0.01 0.32 -0.00 -0.04 7.69 7.98 1k52B1 THR 19 H 0.04 0.18 0.16 -0.55 8.28 8.10 1k52B1 THR 19 HA 0.04 0.31 1.10 -0.75 4.39 5.09 1k52B1 THR 19 HB 0.01 -0.02 0.13 -0.04 4.32 4.40 1k52B1 THR 19 HG23 0.01 -0.01 -0.27 -0.04 1.22 0.90 1k52B1 ALA 20 H 0.05 0.72 0.37 -0.55 8.40 9.00 1k52B1 ALA 20 HA -0.14 0.12 0.91 -0.75 4.34 4.48 1k52B1 ALA 20 HB3 -0.11 0.01 0.04 -0.04 1.41 1.31 1k52B1 GLU 21 H -0.24 0.17 0.15 -0.55 8.60 8.15 1k52B1 GLU 21 HA -0.03 0.28 0.97 -0.75 4.29 4.75 1k52B1 GLU 21 HB2 -0.13 -0.01 0.08 -0.04 2.09 1.98 1k52B1 GLU 21 HB3 -0.06 0.00 -0.08 -0.04 1.99 1.82 1k52B1 GLU 21 HG2 -0.02 0.01 -0.15 -0.04 2.34 2.14 1k52B1 GLU 21 HG3 -0.06 -0.03 -0.16 -0.04 2.34 2.05 1k52B1 PHE 22 H 0.12 0.62 0.34 -0.55 8.34 8.87 1k52B1 PHE 22 HA -0.08 0.13 0.91 -0.75 4.62 4.82 1k52B1 PHE 22 HB2 -0.13 0.01 0.16 -0.04 3.15 3.14 1k52B1 PHE 22 HB3 -0.11 0.00 0.04 -0.04 3.06 2.96 1k52B1 PHE 22 HD2 -0.11 0.05 -0.08 -0.04 7.28 7.10 1k52B1 PHE 22 HE2 -0.11 0.02 -0.07 -0.04 7.38 7.18 1k52B1 PHE 22 HZ -0.29 -0.01 -0.04 -0.04 7.32 6.94 1k52B1 LYS 23 H -0.01 0.20 0.18 -0.55 8.42 8.24 1k52B1 LYS 23 HA 0.04 0.38 1.16 -0.75 4.32 5.14 1k52B1 LYS 23 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.88 1k52B1 LYS 23 HB3 0.01 0.03 0.05 -0.04 1.79 1.84 1k52B1 LYS 23 HG2 0.01 0.05 -0.11 -0.04 1.46 1.37 1k52B1 LYS 23 HG3 -0.04 -0.10 -0.37 -0.04 1.46 0.91 1k52B1 LYS 23 HD2 -0.04 0.00 -0.04 -0.04 1.69 1.57 1k52B1 LYS 23 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.57 1k52B1 LYS 23 HE2 -0.06 -0.01 -0.11 -0.04 2.99 2.77 1k52B1 LYS 23 HE3 -0.04 0.01 -0.05 -0.04 2.99 2.86 1k52B1 GLY 24 H 0.05 0.53 0.35 -0.55 8.43 8.82 1k52B1 GLY 24 HA2 0.04 0.07 0.35 -0.51 4.01 3.97 1k52B1 GLY 24 HA3 0.04 0.07 0.68 -0.51 4.01 4.29 1k52B1 THR 25 H 0.07 0.08 0.17 -0.55 8.28 8.05 1k52B1 THR 25 HA 0.15 0.27 0.44 -0.75 4.39 4.50 1k52B1 THR 25 HB 0.31 -0.05 0.16 -0.04 4.32 4.69 1k52B1 THR 25 HG23 0.13 0.06 0.14 -0.04 1.22 1.50 1k52B1 PHE 26 H 0.30 0.18 0.11 -0.55 8.34 8.38 1k52B1 PHE 26 HA -0.09 0.14 0.28 -0.75 4.62 4.20 1k52B1 PHE 26 HB2 -0.11 0.04 0.08 -0.04 3.15 3.11 1k52B1 PHE 26 HB3 -0.25 -0.06 0.08 -0.04 3.06 2.79 1k52B1 PHE 26 HD2 -0.48 -0.05 -0.14 -0.04 7.28 6.58 1k52B1 PHE 26 HE2 -0.83 0.00 -0.19 -0.04 7.38 6.32 1k52B1 PHE 26 HZ -0.38 0.02 0.01 -0.04 7.32 6.93 1k52B1 GLU 27 H 0.16 0.06 -0.14 -0.55 8.60 8.13 1k52B1 GLU 27 HA -0.11 0.16 0.39 -0.75 4.29 3.97 1k52B1 GLU 27 HB2 0.04 -0.06 0.05 -0.04 2.09 2.07 1k52B1 GLU 27 HB3 -0.01 0.07 -0.04 -0.04 1.99 1.96 1k52B1 GLU 27 HG2 -0.04 0.06 -0.01 -0.04 2.34 2.31 1k52B1 GLU 27 HG3 0.08 0.08 -0.02 -0.04 2.34 2.44 1k52B1 LYS 28 H 0.03 0.03 -0.23 -0.55 8.42 7.69 1k52B1 LYS 28 HA -0.02 0.12 0.48 -0.75 4.32 4.14 1k52B1 LYS 28 HB2 0.04 -0.10 0.12 -0.04 1.87 1.88 1k52B1 LYS 28 HB3 0.02 0.08 -0.04 -0.04 1.79 1.81 1k52B1 LYS 28 HG2 0.03 0.07 0.02 -0.04 1.46 1.54 1k52B1 LYS 28 HG3 0.02 0.02 -0.01 -0.04 1.46 1.44 1k52B1 LYS 28 HD2 0.08 -0.00 0.07 -0.04 1.69 1.79 1k52B1 LYS 28 HD3 0.06 0.06 0.02 -0.04 1.68 1.78 1k52B1 LYS 28 HE2 0.03 0.07 -0.05 -0.04 2.99 3.00 1k52B1 LYS 28 HE3 0.06 -0.22 -0.02 -0.04 2.99 2.77 1k52B1 ALA 29 H -0.06 0.62 -0.28 -0.55 8.40 8.12 1k52B1 ALA 29 HA -0.01 0.04 0.19 -0.75 4.34 3.81 1k52B1 ALA 29 HB3 -0.05 0.03 -0.27 -0.04 1.41 1.07 1k52B1 THR 30 H -0.32 0.40 -0.39 -0.55 8.28 7.43 1k52B1 THR 30 HA -0.48 0.04 0.38 -0.75 4.39 3.57 1k52B1 THR 30 HB -0.32 0.09 0.13 -0.04 4.32 4.18 1k52B1 THR 30 HG23 -0.16 -0.02 -0.15 -0.04 1.22 0.84 1k52B1 SER 31 H -0.13 0.43 -0.19 -0.55 8.46 8.02 1k52B1 SER 31 HA 0.06 0.02 0.38 -0.75 4.49 4.19 1k52B1 SER 31 HB2 -0.03 0.10 0.15 -0.04 3.95 4.12 1k52B1 SER 31 HB3 0.01 -0.04 0.01 -0.04 3.93 3.86 1k52B1 GLU 32 H -0.13 0.57 -0.23 -0.55 8.60 8.26 1k52B1 GLU 32 HA -0.06 0.01 0.46 -0.75 4.29 3.93 1k52B1 GLU 32 HB2 -0.02 0.10 0.11 -0.04 2.09 2.23 1k52B1 GLU 32 HB3 0.10 -0.03 0.01 -0.04 1.99 2.02 1k52B1 GLU 32 HG2 0.03 -0.04 0.01 -0.04 2.34 2.30 1k52B1 GLU 32 HG3 -0.00 0.07 0.02 -0.04 2.34 2.39 1k52B1 ALA 33 H -0.61 0.53 -0.24 -0.55 8.40 7.53 1k52B1 ALA 33 HA -2.26 0.02 0.41 -0.75 4.34 1.75 1k52B1 ALA 33 HB3 -0.83 0.04 0.07 -0.04 1.41 0.64 1k52B1 TYR 34 H -0.46 0.48 -0.17 -0.55 8.29 7.59 1k52B1 TYR 34 HA -0.58 0.01 0.41 -0.75 4.56 3.65 1k52B1 TYR 34 HB2 -0.08 0.14 0.11 -0.04 3.06 3.19 1k52B1 TYR 34 HB3 0.08 -0.04 -0.01 -0.04 2.98 2.96 1k52B1 TYR 34 HD2 -0.47 -0.02 -0.09 -0.04 7.15 6.53 1k52B1 TYR 34 HE2 -0.08 -0.03 -0.11 -0.04 6.85 6.58 1k52B1 ALA 35 H -0.06 0.47 -0.22 -0.55 8.40 8.04 1k52B1 ALA 35 HA 0.08 0.01 0.44 -0.75 4.34 4.12 1k52B1 ALA 35 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 1k52B1 TYR 36 H -0.04 0.52 -0.26 -0.55 8.29 7.97 1k52B1 TYR 36 HA 0.05 0.01 0.43 -0.75 4.56 4.29 1k52B1 TYR 36 HB2 0.17 0.04 0.11 -0.04 3.06 3.33 1k52B1 TYR 36 HB3 -0.05 0.14 0.13 -0.04 2.98 3.16 1k52B1 TYR 36 HD2 0.15 0.01 -0.06 -0.04 7.15 7.22 1k52B1 TYR 36 HE2 0.08 -0.00 -0.05 -0.04 6.85 6.83 1k52B1 ALA 37 H -0.18 0.47 -0.16 -0.55 8.40 7.98 1k52B1 ALA 37 HA -0.02 0.01 0.33 -0.75 4.34 3.92 1k52B1 ALA 37 HB3 -1.05 0.03 0.03 -0.04 1.41 0.38 1k52B1 ASP 38 H 0.03 0.50 -0.33 -0.55 8.40 8.06 1k52B1 ASP 38 HA 0.45 -0.02 0.40 -0.75 4.63 4.71 1k52B1 ASP 38 HB2 0.14 0.20 0.18 -0.04 2.71 3.19 1k52B1 ASP 38 HB3 0.15 -0.06 -0.01 -0.04 2.70 2.74 1k52B1 THR 39 H -0.03 0.42 -0.26 -0.55 8.28 7.86 1k52B1 THR 39 HA 0.02 0.01 0.44 -0.75 4.39 4.10 1k52B1 THR 39 HB -0.03 -0.08 0.11 -0.04 4.32 4.28 1k52B1 THR 39 HG23 0.04 0.07 0.08 -0.04 1.22 1.37 1k52B1 LEU 40 H -0.07 0.42 -0.46 -0.55 8.37 7.72 1k52B1 LEU 40 HA -0.12 0.08 0.67 -0.75 4.35 4.23 1k52B1 LEU 40 HB2 -0.18 0.17 0.04 -0.04 1.64 1.63 1k52B1 LEU 40 HB3 -0.36 -0.09 0.06 -0.04 1.64 1.21 1k52B1 LEU 40 HG -0.66 0.20 -0.04 -0.04 1.64 1.09 1k52B1 LEU 40 HD13 -0.09 -0.02 -0.08 -0.04 0.93 0.70 1k52B1 LEU 40 HD23 -0.22 -0.01 -0.09 -0.04 0.89 0.53 1k52B1 LYS 41 H 0.17 0.39 -0.29 -0.55 8.42 8.15 1k52B1 LYS 41 HA 0.32 0.25 0.33 -0.75 4.32 4.47 1k52B1 LYS 41 HB2 0.38 0.05 0.11 -0.04 1.87 2.37 1k52B1 LYS 41 HB3 0.17 0.06 0.08 -0.04 1.79 2.06 1k52B1 LYS 41 HG2 0.19 0.02 -0.50 -0.04 1.46 1.13 1k52B1 LYS 41 HG3 0.13 -0.08 -0.05 -0.04 1.46 1.42 1k52B1 LYS 41 HD2 0.07 0.02 -0.11 -0.04 1.69 1.63 1k52B1 LYS 41 HD3 0.08 0.02 -0.49 -0.04 1.68 1.24 1k52B1 LYS 41 HE2 0.04 -0.08 -0.12 -0.04 2.99 2.79 1k52B1 LYS 41 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 1k52B1 LYS 42 H 0.06 0.23 -0.20 -0.55 8.42 7.95 1k52B1 LYS 42 HA 0.04 0.04 0.34 -0.75 4.32 3.99 1k52B1 LYS 42 HB2 0.03 0.01 0.09 -0.04 1.87 1.96 1k52B1 LYS 42 HB3 0.01 0.02 0.05 -0.04 1.79 1.84 1k52B1 LYS 42 HG2 0.01 0.02 -0.17 -0.04 1.46 1.27 1k52B1 LYS 42 HG3 0.02 -0.01 0.04 -0.04 1.46 1.46 1k52B1 LYS 42 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1k52B1 LYS 42 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1k52B1 LYS 42 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1k52B1 LYS 42 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 1k52B1 ASP 43 H 0.00 0.15 -0.26 -0.55 8.40 7.75 1k52B1 ASP 43 HA 0.00 0.14 0.68 -0.75 4.63 4.70 1k52B1 ASP 43 HB2 -0.06 0.06 0.05 -0.04 2.71 2.72 1k52B1 ASP 43 HB3 -0.05 -0.03 0.04 -0.04 2.70 2.62 1k52B1 ASN 44 H 0.04 0.42 -0.06 -0.55 8.53 8.39 1k52B1 ASN 44 HA 0.07 0.15 1.05 -0.75 4.76 5.28 1k52B1 ASN 44 HB2 -0.13 0.19 -0.00 -0.04 2.88 2.90 1k52B1 ASN 44 HB3 0.15 -0.15 0.12 -0.04 2.79 2.87 1k52B1 ASN 44 HD21 -0.21 -0.06 -0.05 -0.04 7.03 6.67 1k52B1 ASN 44 HD22 -0.17 0.35 0.12 -0.04 7.74 8.00 1k52B1 GLY 45 H 0.13 0.54 -0.00 -0.55 8.43 8.56 1k52B1 GLY 45 HA2 0.11 0.06 0.34 -0.51 4.01 4.01 1k52B1 GLY 45 HA3 0.15 0.06 0.68 -0.51 4.01 4.39 1k52B1 GLU 46 H 0.07 0.13 0.15 -0.55 8.60 8.40 1k52B1 GLU 46 HA 0.05 0.04 0.45 -0.75 4.29 4.08 1k52B1 GLU 46 HB2 -0.16 0.05 0.10 -0.04 2.09 2.04 1k52B1 GLU 46 HB3 -0.04 -0.00 0.13 -0.04 1.99 2.04 1k52B1 GLU 46 HG2 0.00 -0.03 0.11 -0.04 2.34 2.38 1k52B1 GLU 46 HG3 -0.04 0.02 -0.16 -0.04 2.34 2.11 1k52B1 TRP 47 H -0.34 0.09 0.19 -0.55 7.97 7.36 1k52B1 TRP 47 HA -0.34 0.44 1.24 -0.75 4.62 5.21 1k52B1 TRP 47 HB2 -0.68 -0.02 -0.09 -0.04 3.23 2.40 1k52B1 TRP 47 HB3 -1.13 0.05 -0.15 -0.04 3.23 1.97 1k52B1 TRP 47 HD1 0.05 0.09 -0.12 -0.04 7.22 7.20 1k52B1 TRP 47 HE1 0.01 -0.01 -0.17 -0.04 10.20 9.99 1k52B1 TRP 47 HE3 -0.16 -0.00 -0.55 -0.04 7.59 6.84 1k52B1 TRP 47 HZ2 -0.08 0.02 -0.04 -0.04 7.44 7.31 1k52B1 TRP 47 HZ3 -0.19 -0.05 -0.11 -0.04 7.13 6.74 1k52B1 TRP 47 HH2 -0.66 -0.01 -0.05 -0.04 7.19 6.43 1k52B1 THR 48 H 0.03 0.57 0.33 -0.55 8.28 8.66 1k52B1 THR 48 HA -0.02 0.11 0.85 -0.75 4.39 4.58 1k52B1 THR 48 HB -0.00 0.00 0.10 -0.04 4.32 4.38 1k52B1 THR 48 HG23 -0.00 -0.00 -0.12 -0.04 1.22 1.05 1k52B1 VAL 49 H 0.16 0.18 0.15 -0.55 8.24 8.18 1k52B1 VAL 49 HA 0.11 0.43 1.15 -0.75 4.13 5.06 1k52B1 VAL 49 HB 0.40 -0.01 -0.13 -0.04 2.12 2.33 1k52B1 VAL 49 HG13 0.22 -0.01 -0.02 -0.04 0.97 1.12 1k52B1 VAL 49 HG23 0.18 -0.02 -0.32 -0.04 0.95 0.76 1k52B1 ASP 50 H 0.06 0.65 0.27 -0.55 8.40 8.83 1k52B1 ASP 50 HA 0.05 0.11 0.81 -0.75 4.63 4.85 1k52B1 ASP 50 HB2 0.03 0.03 0.19 -0.04 2.71 2.92 1k52B1 ASP 50 HB3 0.04 0.01 0.04 -0.04 2.70 2.75 1k52B1 VAL 51 H 0.08 0.16 0.10 -0.55 8.24 8.02 1k52B1 VAL 51 HA 0.07 0.20 0.86 -0.75 4.13 4.50 1k52B1 VAL 51 HB 0.12 -0.02 0.07 -0.04 2.12 2.26 1k52B1 VAL 51 HG13 0.13 0.01 -0.04 -0.04 0.97 1.03 1k52B1 VAL 51 HG23 0.14 0.01 -0.07 -0.04 0.95 0.99 1k52B1 ALA 52 H 0.06 0.75 0.39 -0.55 8.40 9.05 1k52B1 ALA 52 HA 0.07 0.15 0.78 -0.75 4.34 4.60 1k52B1 ALA 52 HB3 0.05 0.02 -0.02 -0.04 1.41 1.42 1k52B1 ASP 53 H 0.06 0.22 0.17 -0.55 8.40 8.30 1k52B1 ASP 53 HA 0.06 0.09 0.37 -0.75 4.63 4.40 1k52B1 ASP 53 HB2 0.11 0.02 -0.07 -0.04 2.71 2.73 1k52B1 ASP 53 HB3 0.08 0.07 0.19 -0.04 2.70 3.00 1k52B1 GLY 54 H 0.07 0.10 -0.16 -0.55 8.43 7.90 1k52B1 GLY 54 HA2 -0.09 0.02 0.27 -0.51 4.01 3.71 1k52B1 GLY 54 HA3 -0.01 0.10 0.40 -0.51 4.01 3.99 1k52B1 GLY 55 H 0.03 0.30 -0.43 -0.55 8.43 7.78 1k52B1 GLY 55 HA2 0.04 -0.02 0.26 -0.51 4.01 3.78 1k52B1 GLY 55 HA3 0.00 0.20 0.76 -0.51 4.01 4.46 1k52B1 TYR 56 H 0.24 0.40 -0.18 -0.55 8.29 8.20 1k52B1 TYR 56 HA 0.09 0.11 0.64 -0.75 4.56 4.64 1k52B1 TYR 56 HB2 0.04 0.13 0.18 -0.04 3.06 3.36 1k52B1 TYR 56 HB3 0.05 -0.02 0.19 -0.04 2.98 3.17 1k52B1 TYR 56 HD2 0.06 0.20 0.07 -0.04 7.15 7.43 1k52B1 TYR 56 HE2 -0.00 -0.04 -0.01 -0.04 6.85 6.76 1k52B1 THR 57 H 0.08 0.34 -0.12 -0.55 8.28 8.03 1k52B1 THR 57 HA 0.04 0.29 1.02 -0.75 4.39 4.98 1k52B1 THR 57 HB 0.06 -0.15 -0.11 -0.04 4.32 4.08 1k52B1 THR 57 HG23 0.03 0.01 -0.18 -0.04 1.22 1.04 1k52B1 LEU 58 H -0.02 0.79 0.26 -0.55 8.37 8.86 1k52B1 LEU 58 HA 0.01 0.14 0.97 -0.75 4.35 4.71 1k52B1 LEU 58 HB2 -0.15 -0.03 0.10 -0.04 1.64 1.51 1k52B1 LEU 58 HB3 -0.10 -0.00 -0.10 -0.04 1.64 1.41 1k52B1 LEU 58 HG -0.18 0.01 -0.36 -0.04 1.64 1.07 1k52B1 LEU 58 HD13 -0.66 -0.00 -0.10 -0.04 0.93 0.12 1k52B1 LEU 58 HD23 -0.03 0.04 -0.17 -0.04 0.89 0.68 1k52B1 ASN 59 H 0.02 0.62 0.21 -0.55 8.53 8.84 1k52B1 ASN 59 HA -0.00 0.19 0.86 -0.75 4.76 5.05 1k52B1 ASN 59 HB2 0.02 0.06 0.30 -0.04 2.88 3.21 1k52B1 ASN 59 HB3 0.01 0.03 0.07 -0.04 2.79 2.86 1k52B1 ASN 59 HD21 0.03 -0.07 -0.09 -0.04 7.03 6.85 1k52B1 ASN 59 HD22 0.03 0.09 -0.05 -0.04 7.74 7.76 1k52B1 ILE 60 H -0.05 0.56 0.19 -0.55 8.25 8.40 1k52B1 ILE 60 HA -0.05 0.30 0.98 -0.75 4.18 4.66 1k52B1 ILE 60 HB -0.14 -0.02 0.04 -0.04 1.89 1.73 1k52B1 ILE 60 HG12 -0.09 -0.02 -0.29 -0.04 1.49 1.05 1k52B1 ILE 60 HG13 -0.10 -0.01 -0.45 -0.04 1.21 0.61 1k52B1 ILE 60 HG23 -0.59 -0.01 -0.24 -0.04 0.93 0.05 1k52B1 ILE 60 HD13 -0.39 -0.01 -0.16 -0.04 0.88 0.28 1k52B1 LYS 61 H -0.07 0.65 0.38 -0.55 8.42 8.81 1k52B1 LYS 61 HA -0.06 0.27 1.01 -0.75 4.32 4.79 1k52B1 LYS 61 HB2 -0.01 -0.04 -0.02 -0.04 1.87 1.75 1k52B1 LYS 61 HB3 -0.02 -0.05 0.10 -0.04 1.79 1.78 1k52B1 LYS 61 HG2 0.02 0.06 -0.05 -0.04 1.46 1.45 1k52B1 LYS 61 HG3 0.02 -0.06 -0.09 -0.04 1.46 1.29 1k52B1 LYS 61 HD2 0.02 -0.09 -0.54 -0.04 1.69 1.03 1k52B1 LYS 61 HD3 0.07 0.25 -0.32 -0.04 1.68 1.63 1k52B1 LYS 61 HE2 0.03 0.00 -0.11 -0.04 2.99 2.87 1k52B1 LYS 61 HE3 0.02 -0.06 -0.11 -0.04 2.99 2.79 1k52B1 PHE 62 H 0.17 0.68 0.37 -0.55 8.34 9.01 1k52B1 PHE 62 HA 0.12 0.26 0.85 -0.75 4.62 5.09 1k52B1 PHE 62 HB2 0.08 -0.15 0.20 -0.04 3.15 3.24 1k52B1 PHE 62 HB3 0.14 0.24 -0.07 -0.04 3.06 3.34 1k52B1 PHE 62 HD2 -0.15 0.24 -0.19 -0.04 7.28 7.14 1k52B1 PHE 62 HE2 -0.10 0.06 -0.12 -0.04 7.38 7.18 1k52B1 PHE 62 HZ -0.21 -0.07 -0.05 -0.04 7.32 6.94 1k52B1 ALA 63 H 0.14 0.65 0.16 -0.55 8.40 8.81 1k52B1 ALA 63 HA 0.08 0.05 0.43 -0.75 4.34 4.15 1k52B1 ALA 63 HB3 0.05 -0.04 0.10 -0.04 1.41 1.47 1k52B1 GLY 64 H 0.19 0.44 -0.06 -0.55 8.43 8.45 1k52B1 GLY 64 HA2 0.12 0.09 0.09 -0.51 4.01 3.80 1k52B1 GLY 64 HA3 0.09 0.12 0.44 -0.51 4.01 4.15